Kansuinin F
PubChem CID: 21589731
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| Compound Synonyms | KANSUININ F, ((1R,3R,4R,6R,8S,9S,10S,12R,13R,14S,15S)-1,10,12,14-tetraacetyloxy-8-benzoyloxy-3,7,7,15-tetramethyl-11-methylidene-2-oxo-5-oxatricyclo(11.3.0.04,6)hexadecan-9-yl) benzoate, [(1R,3R,4R,6R,8S,9S,10S,12R,13R,14S,15S)-1,10,12,14-tetraacetyloxy-8-benzoyloxy-3,7,7,15-tetramethyl-11-methylidene-2-oxo-5-oxatricyclo[11.3.0.04,6]hexadecan-9-yl] benzoate, CHEMBL508061, 770715-04-3 |
|---|---|
| Topological Polar Surface Area | 187.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 56.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1560.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(1R,3R,4R,6R,8S,9S,10S,12R,13R,14S,15S)-1,10,12,14-tetraacetyloxy-8-benzoyloxy-3,7,7,15-tetramethyl-11-methylidene-2-oxo-5-oxatricyclo[11.3.0.04,6]hexadecan-9-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 5.3 |
| Molecular Formula | C42H48O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PJXPCKIXYVFTNT-HOZRDUKESA-N |
| Fcsp3 | 0.5 |
| Logs | -4.101 |
| Rotatable Bond Count | 14.0 |
| Logd | 2.926 |
| Compound Name | Kansuinin F |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 776.304 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 776.304 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 776.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.248829828571429 |
| Inchi | InChI=1S/C42H48O14/c1-21-20-42(56-27(7)46)30(31(21)50-24(4)43)32(51-25(5)44)22(2)33(52-26(6)45)35(54-39(48)28-16-12-10-13-17-28)38(55-40(49)29-18-14-11-15-19-29)41(8,9)37-34(53-37)23(3)36(42)47/h10-19,21,23,30-35,37-38H,2,20H2,1,3-9H3/t21-,23+,30+,31-,32-,33-,34+,35+,37-,38+,42+/m0/s1 |
| Smiles | C[C@H]1C[C@]2([C@H]([C@H]1OC(=O)C)[C@H](C(=C)[C@@H]([C@H]([C@H](C([C@@H]3[C@H](O3)[C@H](C2=O)C)(C)C)OC(=O)C4=CC=CC=C4)OC(=O)C5=CC=CC=C5)OC(=O)C)OC(=O)C)OC(=O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Kansui (Plant) Rel Props:Source_db:cmaup_ingredients